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@MobleyLab

Mobley Lab at UC Irvine

Binding free energies, molecular interactions, solvation thermodynamics, and statistical mechanics of biomolecules

Popular repositories

  1. drug-computing drug-computing Public

    Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

    Jupyter Notebook 135 41

  2. alchemical-analysis alchemical-analysis Public

    An open tool implementing some recommended practices for analyzing alchemical free energy calculations

    Python 104 56

  3. basic_simulation_training basic_simulation_training Public

    A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations (oriented towards molecular dynamics (MD)), providing some t…

    TeX 100 19

  4. FreeSolv FreeSolv Public

    Experimental and calculated small molecule hydration free energies

    Python 93 53

  5. benchmarksets benchmarksets Public

    Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards

    TeX 39 16

  6. Lomap Lomap Public archive

    Alchemical mutation scoring map

    Python 35 17

Repositories

Showing 10 of 55 repositories